(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid

C10H16O5S2 — CID 10265674

IUPAC(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C10H16O5S2/c1-6(4-17-7(2)11)10(14)15-8(5-16-3)9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1
InChIKeyARIYUKWPCSWMIS-SVRRBLITSA-N
MW280.37 g/mol
LogP1.26
Rot. Bonds7

About (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid

(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid (PubChem CID 10265674) has the molecular formula C10H16O5S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid
PubChem CID10265674
Molecular FormulaC10H16O5S2
Molecular Weight280.37 g/mol
Exact Mass280.04
IUPAC Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O
InChIInChI=1S/C10H16O5S2/c1-6(4-17-7(2)11)10(14)15-8(5-16-3)9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1
InChIKeyARIYUKWPCSWMIS-SVRRBLITSA-N
XLogP1.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid (CID 10265674) is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid is CSC[C@H](OC(=O)[C@H](C)CSC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid?
The InChIKey is ARIYUKWPCSWMIS-SVRRBLITSA-N. The full InChI is InChI=1S/C10H16O5S2/c1-6(4-17-7(2)11)10(14)15-8(5-16-3)9(12)13/h6,8H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid?
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 10265674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).